CZJ

(3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide

Created: 2017-10-09
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count4
Bond Count85
Aromatic Bond Count6
2D diagram of CZJ
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Chemical Component Summary

Name(3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
Synonymsnovobiocin derivative
Systematic Name (OpenEye OEToolkits)[(3~{R},4~{S},5~{R},6~{R})-6-[3-(1-adamantylcarbonylamino)-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-5-oxidanyl-oxan-4-yl] carbamate
FormulaC30 H38 N2 O10
Molecular Weight586.63
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c6c(OC1C(C(C(C(C)(C)O1)OC)OC(=O)N)O)c(c2c(C(=C(C(O2)=O)NC(C35CC4CC(C3)CC(C4)C5)=O)O)c6)C
SMILESCACTVS3.385CO[CH]1[CH](OC(N)=O)[CH](O)[CH](Oc2ccc3C(=C(NC(=O)C45CC6CC(CC(C6)C4)C5)C(=O)Oc3c2C)O)OC1(C)C
SMILESOpenEye OEToolkits2.0.6Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C3)CC(C5)C4)OC6C(C(C(C(O6)(C)C)OC)OC(=O)N)O
Canonical SMILESCACTVS3.385 CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)C45CC6CC(CC(C6)C4)C5)C(=O)Oc3c2C)O)OC1(C)C
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C3)CC(C5)C4)O[C@H]6[C@@H]([C@@H]([C@H](C(O6)(C)C)OC)OC(=O)N)O
InChIInChI1.03 InChI=1S/C30H38N2O10/c1-13-18(39-26-21(34)23(41-28(31)37)24(38-4)29(2,3)42-26)6-5-17-20(33)19(25(35)40-22(13)17)32-27(36)30-10-14-7-15(11-30)9-16(8-14)12-30/h5-6,14-16,21,23-24,26,33-34H,7-12H2,1-4H3,(H2,31,37)(H,32,36)/t14-,15+,16-,21-,23+,24-,26-,30-/m1/s1
InChIKeyInChI1.03 SFCPIJFPMNEBLW-GGTPUZHSSA-N